4-cyano-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 747374
• 分子式: C14H11F3N4O
• 平均质量: 308.2585496
• 单一同位素质量: 308.08849565
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C14H11F3N4O/c1-21-8-9(6-18)5-11(21)13(22)20-12(14(15,16)17)10-3-2-4-19-7-10/h2-5,7-8,12H,1H3,(H,20,22)
• InChIKey: BZQMGWQYXNHDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0522785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5878317
• LogD (pH = 7.4): 1.6480448
• Log P: 1.6488837
• 摩尔折射率: 72.8637 cm^3
• 极化性: 26.24558 Å^3
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.21
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4